PM3 localization energies for the isolated-pentagon isomers of the C84fullerene

Abstract

Isolable or extractable fullerene isomers must be not only thermodynamically but also kinetically stable. However, thermodynamically stable isomers are not always kinetically stable. Cation and anion localization energies (cation and anion LEs) for carbon atoms in 24 isolated-pentagon isomers of the C₈₄ fullerene were calculated using the semiempirical PM3 method. The smallest or minimum anion LE (min anion LE) in a molecule was found to be very useful as a measure of kinetic stability for fullerenes. We then predicted that isolable or extractable isomers must have not only relatively large heats of atomization but also relatively large min anion LEs. For the C₈₄ fullerene isomers, the min anion LE is highly correlated with the HOMO–LUMO energy separation.